USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 389 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 12 HIS : no HD1:sc= -3.68! K(o=-7.1!,f=-4) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -3.45! C(o=-7.1!,f=-8!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0859 X(o=-0.086,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -6.91! C(o=-6.9!,f=-4.8!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.192 K(o=-0.19,f=-2.3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 SER OG : rot 180:sc= 0 USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.0033) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS : no HD1:sc= -6.66! C(o=-6.7!,f=-4.9!) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= -0.168 K(o=-0.17,f=-2.3!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -12.921 -2.928 2.855 1.00 0.00 N ATOM 205 CA HIS A 13 -12.148 -2.190 1.866 1.00 0.00 C ATOM 206 C HIS A 13 -11.612 -0.902 2.469 1.00 0.00 C ATOM 207 O HIS A 13 -10.556 -0.419 2.074 1.00 0.00 O ATOM 208 CB HIS A 13 -12.996 -1.854 0.644 1.00 0.00 C ATOM 209 CG HIS A 13 -13.521 -3.044 -0.086 1.00 0.00 C ATOM 210 ND1 HIS A 13 -12.870 -4.259 -0.134 1.00 0.00 N ATOM 211 CD2 HIS A 13 -14.648 -3.192 -0.809 1.00 0.00 C ATOM 212 CE1 HIS A 13 -13.580 -5.105 -0.860 1.00 0.00 C ATOM 213 NE2 HIS A 13 -14.665 -4.481 -1.280 1.00 0.00 N ATOM 0 HA HIS A 13 -11.318 -2.824 1.556 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.837 -1.236 0.959 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.399 -1.255 -0.044 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.399 -2.436 -0.985 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.318 -6.131 -1.073 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.397 -4.890 -1.860 1.00 0.00 H new ATOM 222 N ALA A 14 -12.351 -0.348 3.426 1.00 0.00 N ATOM 223 CA ALA A 14 -11.948 0.888 4.081 1.00 0.00 C ATOM 224 C ALA A 14 -10.666 0.677 4.869 1.00 0.00 C ATOM 225 O ALA A 14 -9.673 1.372 4.659 1.00 0.00 O ATOM 226 CB ALA A 14 -13.057 1.395 4.991 1.00 0.00 C ATOM 0 H ALA A 14 -13.231 -0.737 3.764 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.762 1.640 3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.738 2.320 5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.954 1.583 4.401 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.274 0.646 5.752 1.00 0.00 H new ATOM 232 N LYS A 15 -10.686 -0.302 5.767 1.00 0.00 N ATOM 233 CA LYS A 15 -9.511 -0.612 6.566 1.00 0.00 C ATOM 234 C LYS A 15 -8.372 -1.106 5.675 1.00 0.00 C ATOM 235 O LYS A 15 -7.218 -1.154 6.099 1.00 0.00 O ATOM 236 CB LYS A 15 -9.847 -1.668 7.621 1.00 0.00 C ATOM 237 CG LYS A 15 -10.492 -1.096 8.872 1.00 0.00 C ATOM 238 CD LYS A 15 -9.671 0.046 9.449 1.00 0.00 C ATOM 239 CE LYS A 15 -10.118 0.397 10.859 1.00 0.00 C ATOM 240 NZ LYS A 15 -11.321 1.274 10.858 1.00 0.00 N ATOM 0 H LYS A 15 -11.498 -0.890 5.958 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.190 0.299 7.070 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.518 -2.407 7.182 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.934 -2.193 7.901 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.495 -0.741 8.636 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.600 -1.882 9.619 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.617 -0.231 9.459 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.764 0.923 8.808 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.337 -0.518 11.409 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.304 0.898 11.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.594 1.490 11.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.105 2.159 10.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.106 0.787 10.380 1.00 0.00 H new ATOM 254 N GLU A 16 -8.704 -1.470 4.434 1.00 0.00 N ATOM 255 CA GLU A 16 -7.708 -1.956 3.491 1.00 0.00 C ATOM 256 C GLU A 16 -7.013 -0.795 2.787 1.00 0.00 C ATOM 257 O GLU A 16 -5.828 -0.880 2.467 1.00 0.00 O ATOM 258 CB GLU A 16 -8.358 -2.879 2.459 1.00 0.00 C ATOM 259 CG GLU A 16 -7.954 -4.337 2.609 1.00 0.00 C ATOM 260 CD GLU A 16 -6.455 -4.515 2.743 1.00 0.00 C ATOM 261 OE1 GLU A 16 -5.708 -3.871 1.977 1.00 0.00 O ATOM 262 OE2 GLU A 16 -6.026 -5.300 3.616 1.00 0.00 O ATOM 0 H GLU A 16 -9.654 -1.436 4.064 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.960 -2.519 4.050 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.442 -2.800 2.544 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.091 -2.537 1.459 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.446 -4.758 3.486 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.307 -4.899 1.744 1.00 0.00 H new ATOM 269 N ILE A 17 -7.747 0.290 2.547 1.00 0.00 N ATOM 270 CA ILE A 17 -7.170 1.452 1.885 1.00 0.00 C ATOM 271 C ILE A 17 -6.291 2.240 2.856 1.00 0.00 C ATOM 272 O ILE A 17 -5.239 2.761 2.480 1.00 0.00 O ATOM 273 CB ILE A 17 -8.269 2.361 1.270 1.00 0.00 C ATOM 274 CG1 ILE A 17 -8.866 3.323 2.309 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.370 1.510 0.662 1.00 0.00 C ATOM 276 CD1 ILE A 17 -8.127 4.639 2.409 1.00 0.00 C ATOM 0 H ILE A 17 -8.731 0.386 2.799 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.546 1.094 1.066 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.799 2.963 0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.908 3.519 2.054 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.862 2.838 3.285 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -10.135 2.157 0.234 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.951 0.877 -0.120 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.815 0.884 1.435 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.603 5.268 3.161 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.091 4.454 2.694 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.153 5.145 1.444 1.00 0.00 H new ATOM 288 N GLU A 18 -6.724 2.304 4.112 1.00 0.00 N ATOM 289 CA GLU A 18 -5.975 3.010 5.143 1.00 0.00 C ATOM 290 C GLU A 18 -4.794 2.168 5.608 1.00 0.00 C ATOM 291 O GLU A 18 -3.699 2.684 5.834 1.00 0.00 O ATOM 292 CB GLU A 18 -6.883 3.343 6.329 1.00 0.00 C ATOM 293 CG GLU A 18 -7.629 4.658 6.175 1.00 0.00 C ATOM 294 CD GLU A 18 -8.441 5.015 7.404 1.00 0.00 C ATOM 295 OE1 GLU A 18 -9.618 4.606 7.478 1.00 0.00 O ATOM 296 OE2 GLU A 18 -7.899 5.704 8.293 1.00 0.00 O ATOM 0 H GLU A 18 -7.590 1.875 4.439 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.598 3.941 4.720 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.606 2.538 6.459 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.281 3.381 7.237 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.914 5.455 5.972 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.291 4.597 5.312 1.00 0.00 H new ATOM 303 N ARG A 19 -5.024 0.865 5.739 1.00 0.00 N ATOM 304 CA ARG A 19 -3.977 -0.053 6.166 1.00 0.00 C ATOM 305 C ARG A 19 -2.955 -0.242 5.052 1.00 0.00 C ATOM 306 O ARG A 19 -1.785 -0.524 5.310 1.00 0.00 O ATOM 307 CB ARG A 19 -4.578 -1.402 6.562 1.00 0.00 C ATOM 308 CG ARG A 19 -3.547 -2.409 7.044 1.00 0.00 C ATOM 309 CD ARG A 19 -3.019 -3.258 5.900 1.00 0.00 C ATOM 310 NE ARG A 19 -2.774 -4.638 6.309 1.00 0.00 N ATOM 311 CZ ARG A 19 -1.837 -4.992 7.182 1.00 0.00 C ATOM 312 NH1 ARG A 19 -1.062 -4.069 7.735 1.00 0.00 N ATOM 313 NH2 ARG A 19 -1.675 -6.267 7.504 1.00 0.00 N ATOM 0 H ARG A 19 -5.925 0.423 5.556 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.476 0.374 7.035 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.316 -1.245 7.349 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.109 -1.819 5.706 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.719 -1.884 7.521 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.993 -3.054 7.801 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.736 -3.245 5.079 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.094 -2.822 5.523 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.355 -5.371 5.902 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.185 -3.086 7.490 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.343 -4.342 8.405 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.270 -6.979 7.081 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.955 -6.536 8.174 1.00 0.00 H new ATOM 327 N LEU A 20 -3.405 -0.072 3.813 1.00 0.00 N ATOM 328 CA LEU A 20 -2.527 -0.212 2.661 1.00 0.00 C ATOM 329 C LEU A 20 -1.556 0.958 2.598 1.00 0.00 C ATOM 330 O LEU A 20 -0.366 0.777 2.345 1.00 0.00 O ATOM 331 CB LEU A 20 -3.349 -0.287 1.372 1.00 0.00 C ATOM 332 CG LEU A 20 -3.771 -1.696 0.955 1.00 0.00 C ATOM 333 CD1 LEU A 20 -4.953 -1.638 0.001 1.00 0.00 C ATOM 334 CD2 LEU A 20 -2.604 -2.434 0.316 1.00 0.00 C ATOM 0 H LEU A 20 -4.371 0.162 3.583 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.958 -1.136 2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.244 0.323 1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.769 0.157 0.563 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.077 -2.243 1.847 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.240 -2.650 -0.285 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.794 -1.148 0.492 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.675 -1.074 -0.889 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.922 -3.435 0.025 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.268 -1.889 -0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.784 -2.507 1.031 1.00 0.00 H new ATOM 346 N GLN A 21 -2.074 2.160 2.841 1.00 0.00 N ATOM 347 CA GLN A 21 -1.252 3.363 2.821 1.00 0.00 C ATOM 348 C GLN A 21 -0.149 3.278 3.870 1.00 0.00 C ATOM 349 O GLN A 21 1.013 3.576 3.590 1.00 0.00 O ATOM 350 CB GLN A 21 -2.116 4.600 3.070 1.00 0.00 C ATOM 351 CG GLN A 21 -1.468 5.897 2.613 1.00 0.00 C ATOM 352 CD GLN A 21 -1.594 7.005 3.639 1.00 0.00 C ATOM 353 OE1 GLN A 21 -2.145 8.070 3.356 1.00 0.00 O ATOM 354 NE2 GLN A 21 -1.084 6.761 4.840 1.00 0.00 N ATOM 0 H GLN A 21 -3.058 2.325 3.054 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.790 3.445 1.837 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.068 4.478 2.554 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.337 4.670 4.135 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.413 5.718 2.405 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -1.927 6.219 1.678 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.636 5.865 5.031 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -1.140 7.470 5.571 1.00 0.00 H new ATOM 363 N LYS A 22 -0.517 2.865 5.079 1.00 0.00 N ATOM 364 CA LYS A 22 0.446 2.739 6.166 1.00 0.00 C ATOM 365 C LYS A 22 1.507 1.697 5.829 1.00 0.00 C ATOM 366 O LYS A 22 2.666 1.827 6.223 1.00 0.00 O ATOM 367 CB LYS A 22 -0.267 2.358 7.466 1.00 0.00 C ATOM 368 CG LYS A 22 -0.468 3.528 8.414 1.00 0.00 C ATOM 369 CD LYS A 22 0.861 4.115 8.863 1.00 0.00 C ATOM 370 CE LYS A 22 1.208 5.371 8.080 1.00 0.00 C ATOM 371 NZ LYS A 22 1.860 6.398 8.938 1.00 0.00 N ATOM 0 H LYS A 22 -1.473 2.613 5.330 1.00 0.00 H new ATOM 0 HA LYS A 22 0.937 3.703 6.300 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.238 1.925 7.225 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.309 1.585 7.974 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.060 4.299 7.921 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.035 3.199 9.285 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.816 4.349 9.927 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.650 3.374 8.733 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.872 5.113 7.255 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.301 5.787 7.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.081 7.239 8.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.217 6.664 9.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.739 6.010 9.337 1.00 0.00 H new ATOM 385 N GLU A 23 1.101 0.664 5.098 1.00 0.00 N ATOM 386 CA GLU A 23 2.015 -0.403 4.708 1.00 0.00 C ATOM 387 C GLU A 23 3.058 0.104 3.716 1.00 0.00 C ATOM 388 O GLU A 23 4.221 -0.299 3.764 1.00 0.00 O ATOM 389 CB GLU A 23 1.238 -1.570 4.096 1.00 0.00 C ATOM 390 CG GLU A 23 0.876 -2.652 5.101 1.00 0.00 C ATOM 391 CD GLU A 23 0.161 -3.825 4.460 1.00 0.00 C ATOM 392 OE1 GLU A 23 -0.713 -3.590 3.600 1.00 0.00 O ATOM 393 OE2 GLU A 23 0.475 -4.979 4.818 1.00 0.00 O ATOM 0 H GLU A 23 0.145 0.543 4.764 1.00 0.00 H new ATOM 0 HA GLU A 23 2.532 -0.748 5.604 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.324 -1.188 3.640 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.832 -2.012 3.296 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.783 -3.007 5.590 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.242 -2.224 5.877 1.00 0.00 H new ATOM 400 N ILE A 24 2.639 0.992 2.818 1.00 0.00 N ATOM 401 CA ILE A 24 3.550 1.546 1.822 1.00 0.00 C ATOM 402 C ILE A 24 4.638 2.375 2.505 1.00 0.00 C ATOM 403 O ILE A 24 5.810 2.316 2.132 1.00 0.00 O ATOM 404 CB ILE A 24 2.801 2.385 0.736 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.730 3.878 1.091 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.397 1.842 0.509 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.972 4.645 0.691 1.00 0.00 C ATOM 0 H ILE A 24 1.682 1.341 2.760 1.00 0.00 H new ATOM 0 HA ILE A 24 4.018 0.710 1.302 1.00 0.00 H new ATOM 0 HB ILE A 24 3.380 2.292 -0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.863 4.321 0.600 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.576 3.983 2.165 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.894 2.441 -0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.457 0.807 0.174 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.833 1.890 1.441 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.858 5.693 0.969 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.839 4.226 1.202 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.115 4.569 -0.387 1.00 0.00 H new ATOM 419 N GLU A 25 4.235 3.141 3.515 1.00 0.00 N ATOM 420 CA GLU A 25 5.166 3.976 4.262 1.00 0.00 C ATOM 421 C GLU A 25 6.224 3.114 4.938 1.00 0.00 C ATOM 422 O GLU A 25 7.406 3.459 4.952 1.00 0.00 O ATOM 423 CB GLU A 25 4.419 4.807 5.307 1.00 0.00 C ATOM 424 CG GLU A 25 4.965 6.216 5.467 1.00 0.00 C ATOM 425 CD GLU A 25 3.946 7.279 5.108 1.00 0.00 C ATOM 426 OE1 GLU A 25 3.608 7.399 3.912 1.00 0.00 O ATOM 427 OE2 GLU A 25 3.486 7.994 6.025 1.00 0.00 O ATOM 0 H GLU A 25 3.268 3.200 3.834 1.00 0.00 H new ATOM 0 HA GLU A 25 5.658 4.653 3.564 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.366 4.863 5.029 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.468 4.296 6.268 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.289 6.362 6.498 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.846 6.334 4.836 1.00 0.00 H new ATOM 434 N ARG A 26 5.792 1.985 5.490 1.00 0.00 N ATOM 435 CA ARG A 26 6.704 1.066 6.158 1.00 0.00 C ATOM 436 C ARG A 26 7.790 0.608 5.194 1.00 0.00 C ATOM 437 O ARG A 26 8.967 0.532 5.552 1.00 0.00 O ATOM 438 CB ARG A 26 5.939 -0.144 6.702 1.00 0.00 C ATOM 439 CG ARG A 26 6.541 -0.722 7.972 1.00 0.00 C ATOM 440 CD ARG A 26 6.193 -2.193 8.133 1.00 0.00 C ATOM 441 NE ARG A 26 6.809 -3.017 7.097 1.00 0.00 N ATOM 442 CZ ARG A 26 6.757 -4.345 7.086 1.00 0.00 C ATOM 443 NH1 ARG A 26 6.120 -4.994 8.051 1.00 0.00 N ATOM 444 NH2 ARG A 26 7.342 -5.025 6.109 1.00 0.00 N ATOM 0 H ARG A 26 4.817 1.685 5.488 1.00 0.00 H new ATOM 0 HA ARG A 26 7.172 1.588 6.993 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.907 0.147 6.899 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.911 -0.920 5.937 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.624 -0.604 7.949 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.177 -0.164 8.835 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.521 -2.538 9.114 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.110 -2.315 8.098 1.00 0.00 H new ATOM 0 HE ARG A 26 7.307 -2.548 6.340 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.669 -4.474 8.804 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.081 -6.013 8.041 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.833 -4.529 5.365 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.301 -6.044 6.102 1.00 0.00 H new ATOM 458 N HIS A 27 7.389 0.321 3.958 1.00 0.00 N ATOM 459 CA HIS A 27 8.330 -0.112 2.939 1.00 0.00 C ATOM 460 C HIS A 27 9.281 1.026 2.593 1.00 0.00 C ATOM 461 O HIS A 27 10.414 0.796 2.173 1.00 0.00 O ATOM 462 CB HIS A 27 7.587 -0.579 1.688 1.00 0.00 C ATOM 463 CG HIS A 27 7.874 -2.002 1.320 1.00 0.00 C ATOM 464 ND1 HIS A 27 9.018 -2.391 0.653 1.00 0.00 N ATOM 465 CD2 HIS A 27 7.161 -3.133 1.532 1.00 0.00 C ATOM 466 CE1 HIS A 27 8.994 -3.699 0.469 1.00 0.00 C ATOM 467 NE2 HIS A 27 7.879 -4.172 0.994 1.00 0.00 N ATOM 0 H HIS A 27 6.421 0.381 3.642 1.00 0.00 H new ATOM 0 HA HIS A 27 8.907 -0.950 3.329 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.515 -0.462 1.847 1.00 0.00 H new ATOM 0 HB3 HIS A 27 7.858 0.066 0.852 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.206 -3.205 2.031 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.756 -4.282 -0.026 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.596 -5.152 0.999 1.00 0.00 H new ATOM 476 N LYS A 28 8.807 2.257 2.779 1.00 0.00 N ATOM 477 CA LYS A 28 9.612 3.437 2.495 1.00 0.00 C ATOM 478 C LYS A 28 10.704 3.607 3.543 1.00 0.00 C ATOM 479 O LYS A 28 11.792 4.101 3.247 1.00 0.00 O ATOM 480 CB LYS A 28 8.728 4.685 2.454 1.00 0.00 C ATOM 481 CG LYS A 28 9.092 5.652 1.340 1.00 0.00 C ATOM 482 CD LYS A 28 9.366 7.047 1.880 1.00 0.00 C ATOM 483 CE LYS A 28 8.155 7.952 1.725 1.00 0.00 C ATOM 484 NZ LYS A 28 8.519 9.392 1.832 1.00 0.00 N ATOM 0 H LYS A 28 7.869 2.460 3.125 1.00 0.00 H new ATOM 0 HA LYS A 28 10.082 3.304 1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.689 4.380 2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.800 5.202 3.411 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.972 5.286 0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.280 5.695 0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.641 6.983 2.933 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.216 7.482 1.354 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.685 7.767 0.759 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.418 7.706 2.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.665 9.975 1.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.944 9.574 2.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.203 9.634 1.086 1.00 0.00 H new ATOM 498 N GLN A 29 10.406 3.192 4.770 1.00 0.00 N ATOM 499 CA GLN A 29 11.363 3.293 5.864 1.00 0.00 C ATOM 500 C GLN A 29 12.518 2.318 5.661 1.00 0.00 C ATOM 501 O GLN A 29 13.677 2.657 5.896 1.00 0.00 O ATOM 502 CB GLN A 29 10.674 3.017 7.201 1.00 0.00 C ATOM 503 CG GLN A 29 11.295 3.762 8.371 1.00 0.00 C ATOM 504 CD GLN A 29 10.661 5.120 8.600 1.00 0.00 C ATOM 505 OE1 GLN A 29 9.569 5.399 8.104 1.00 0.00 O ATOM 506 NE2 GLN A 29 11.343 5.973 9.355 1.00 0.00 N ATOM 0 H GLN A 29 9.509 2.783 5.031 1.00 0.00 H new ATOM 0 HA GLN A 29 11.762 4.307 5.875 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.623 3.293 7.122 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.708 1.947 7.404 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.194 3.161 9.275 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.362 3.889 8.191 1.00 0.00 H new ATOM 0 HE21 GLN A 29 12.245 5.700 9.746 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.965 6.901 9.544 1.00 0.00 H new ATOM 515 N SER A 30 12.191 1.106 5.222 1.00 0.00 N ATOM 516 CA SER A 30 13.206 0.084 4.987 1.00 0.00 C ATOM 517 C SER A 30 14.100 0.461 3.808 1.00 0.00 C ATOM 518 O SER A 30 15.321 0.324 3.873 1.00 0.00 O ATOM 519 CB SER A 30 12.543 -1.271 4.725 1.00 0.00 C ATOM 520 OG SER A 30 13.010 -2.252 5.636 1.00 0.00 O ATOM 0 H SER A 30 11.236 0.808 5.023 1.00 0.00 H new ATOM 0 HA SER A 30 13.826 0.013 5.881 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.461 -1.173 4.814 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.751 -1.590 3.704 1.00 0.00 H new ATOM 0 HG SER A 30 12.570 -3.108 5.449 1.00 0.00 H new ATOM 526 N ILE A 31 13.483 0.937 2.732 1.00 0.00 N ATOM 527 CA ILE A 31 14.219 1.336 1.535 1.00 0.00 C ATOM 528 C ILE A 31 15.024 2.607 1.784 1.00 0.00 C ATOM 529 O ILE A 31 16.034 2.854 1.124 1.00 0.00 O ATOM 530 CB ILE A 31 13.266 1.563 0.343 1.00 0.00 C ATOM 531 CG1 ILE A 31 14.038 1.991 -0.905 1.00 0.00 C ATOM 532 CG2 ILE A 31 12.226 2.618 0.685 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.797 0.866 -1.566 1.00 0.00 C ATOM 0 H ILE A 31 12.472 1.057 2.663 1.00 0.00 H new ATOM 0 HA ILE A 31 14.902 0.522 1.293 1.00 0.00 H new ATOM 0 HB ILE A 31 12.764 0.618 0.136 1.00 0.00 H new ATOM 0 HG12 ILE A 31 13.339 2.418 -1.625 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.739 2.780 -0.634 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.563 2.765 -0.167 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.644 2.289 1.546 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.725 3.557 0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 31 15.320 1.246 -2.444 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.521 0.453 -0.863 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.099 0.085 -1.869 1.00 0.00 H new ATOM 545 N LYS A 32 14.575 3.408 2.746 1.00 0.00 N ATOM 546 CA LYS A 32 15.258 4.652 3.083 1.00 0.00 C ATOM 547 C LYS A 32 16.502 4.381 3.923 1.00 0.00 C ATOM 548 O LYS A 32 17.516 5.065 3.787 1.00 0.00 O ATOM 549 CB LYS A 32 14.313 5.588 3.838 1.00 0.00 C ATOM 550 CG LYS A 32 13.369 6.361 2.931 1.00 0.00 C ATOM 551 CD LYS A 32 12.258 7.031 3.724 1.00 0.00 C ATOM 552 CE LYS A 32 12.817 7.935 4.811 1.00 0.00 C ATOM 553 NZ LYS A 32 13.394 9.188 4.248 1.00 0.00 N ATOM 0 H LYS A 32 13.743 3.218 3.305 1.00 0.00 H new ATOM 0 HA LYS A 32 15.567 5.130 2.154 1.00 0.00 H new ATOM 0 HB2 LYS A 32 13.726 5.004 4.546 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.904 6.295 4.420 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.930 7.116 2.379 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.935 5.685 2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.630 7.615 3.051 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.621 6.270 4.174 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.026 8.185 5.518 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.585 7.400 5.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.765 9.777 5.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.166 8.951 3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.655 9.712 3.737 1.00 0.00 H new ATOM 567 N LYS A 33 16.418 3.377 4.790 1.00 0.00 N ATOM 568 CA LYS A 33 17.540 3.015 5.650 1.00 0.00 C ATOM 569 C LYS A 33 18.564 2.190 4.881 1.00 0.00 C ATOM 570 O LYS A 33 19.753 2.199 5.204 1.00 0.00 O ATOM 571 CB LYS A 33 17.045 2.233 6.868 1.00 0.00 C ATOM 572 CG LYS A 33 18.133 1.952 7.893 1.00 0.00 C ATOM 573 CD LYS A 33 18.470 3.195 8.701 1.00 0.00 C ATOM 574 CE LYS A 33 19.011 2.835 10.076 1.00 0.00 C ATOM 575 NZ LYS A 33 20.297 3.528 10.365 1.00 0.00 N ATOM 0 H LYS A 33 15.586 2.800 4.916 1.00 0.00 H new ATOM 0 HA LYS A 33 18.019 3.933 5.990 1.00 0.00 H new ATOM 0 HB2 LYS A 33 16.242 2.793 7.347 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.619 1.287 6.534 1.00 0.00 H new ATOM 0 HG2 LYS A 33 17.806 1.158 8.564 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.028 1.592 7.386 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.207 3.791 8.163 1.00 0.00 H new ATOM 0 HD3 LYS A 33 17.578 3.813 8.810 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.276 3.101 10.836 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.158 1.757 10.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 20.633 3.256 11.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.006 3.255 9.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.152 4.557 10.332 1.00 0.00 H new ATOM 885 N SER B 11 16.781 -1.943 -4.874 1.00 0.00 N ATOM 886 CA SER B 11 15.936 -1.593 -6.009 1.00 0.00 C ATOM 887 C SER B 11 14.565 -2.247 -5.883 1.00 0.00 C ATOM 888 O SER B 11 13.574 -1.747 -6.418 1.00 0.00 O ATOM 889 CB SER B 11 16.602 -2.019 -7.318 1.00 0.00 C ATOM 890 OG SER B 11 17.204 -0.914 -7.968 1.00 0.00 O ATOM 0 HA SER B 11 15.804 -0.511 -6.015 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.356 -2.780 -7.115 1.00 0.00 H new ATOM 0 HB3 SER B 11 15.861 -2.472 -7.976 1.00 0.00 H new ATOM 0 HG SER B 11 17.624 -1.214 -8.801 1.00 0.00 H new ATOM 896 N HIS B 12 14.516 -3.368 -5.171 1.00 0.00 N ATOM 897 CA HIS B 12 13.267 -4.090 -4.974 1.00 0.00 C ATOM 898 C HIS B 12 12.364 -3.332 -3.996 1.00 0.00 C ATOM 899 O HIS B 12 11.186 -3.111 -4.275 1.00 0.00 O ATOM 900 CB HIS B 12 13.573 -5.533 -4.505 1.00 0.00 C ATOM 901 CG HIS B 12 12.729 -6.047 -3.373 1.00 0.00 C ATOM 902 ND1 HIS B 12 11.528 -6.700 -3.559 1.00 0.00 N ATOM 903 CD2 HIS B 12 12.925 -5.997 -2.035 1.00 0.00 C ATOM 904 CE1 HIS B 12 11.023 -7.030 -2.384 1.00 0.00 C ATOM 905 NE2 HIS B 12 11.852 -6.615 -1.444 1.00 0.00 N ATOM 0 H HIS B 12 15.326 -3.795 -4.722 1.00 0.00 H new ATOM 0 HA HIS B 12 12.723 -4.158 -5.916 1.00 0.00 H new ATOM 0 HB2 HIS B 12 13.454 -6.204 -5.356 1.00 0.00 H new ATOM 0 HB3 HIS B 12 14.620 -5.583 -4.204 1.00 0.00 H new ATOM 0 HD2 HIS B 12 13.769 -5.553 -1.527 1.00 0.00 H new ATOM 0 HE1 HIS B 12 10.091 -7.550 -2.220 1.00 0.00 H new ATOM 0 HE2 HIS B 12 11.717 -6.735 -0.440 1.00 0.00 H new ATOM 914 N HIS B 13 12.922 -2.927 -2.858 1.00 0.00 N ATOM 915 CA HIS B 13 12.149 -2.190 -1.868 1.00 0.00 C ATOM 916 C HIS B 13 11.613 -0.901 -2.469 1.00 0.00 C ATOM 917 O HIS B 13 10.558 -0.418 -2.074 1.00 0.00 O ATOM 918 CB HIS B 13 12.997 -1.855 -0.645 1.00 0.00 C ATOM 919 CG HIS B 13 13.523 -3.045 0.083 1.00 0.00 C ATOM 920 ND1 HIS B 13 12.873 -4.260 0.131 1.00 0.00 N ATOM 921 CD2 HIS B 13 14.650 -3.193 0.806 1.00 0.00 C ATOM 922 CE1 HIS B 13 13.583 -5.106 0.857 1.00 0.00 C ATOM 923 NE2 HIS B 13 14.667 -4.481 1.277 1.00 0.00 N ATOM 0 H HIS B 13 13.895 -3.095 -2.602 1.00 0.00 H new ATOM 0 HA HIS B 13 11.319 -2.825 -1.559 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.837 -1.235 -0.959 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.400 -1.257 0.044 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.401 -2.437 0.982 1.00 0.00 H new ATOM 0 HE1 HIS B 13 13.321 -6.132 1.070 1.00 0.00 H new ATOM 0 HE2 HIS B 13 15.399 -4.890 1.858 1.00 0.00 H new ATOM 932 N ALA B 14 12.352 -0.347 -3.427 1.00 0.00 N ATOM 933 CA ALA B 14 11.948 0.891 -4.081 1.00 0.00 C ATOM 934 C ALA B 14 10.667 0.678 -4.870 1.00 0.00 C ATOM 935 O ALA B 14 9.673 1.374 -4.658 1.00 0.00 O ATOM 936 CB ALA B 14 13.057 1.397 -4.991 1.00 0.00 C ATOM 0 H ALA B 14 13.232 -0.736 -3.766 1.00 0.00 H new ATOM 0 HA ALA B 14 11.761 1.644 -3.315 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.739 2.322 -5.472 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.955 1.584 -4.401 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.273 0.648 -5.753 1.00 0.00 H new ATOM 942 N LYS B 15 10.686 -0.299 -5.768 1.00 0.00 N ATOM 943 CA LYS B 15 9.511 -0.610 -6.567 1.00 0.00 C ATOM 944 C LYS B 15 8.374 -1.103 -5.676 1.00 0.00 C ATOM 945 O LYS B 15 7.218 -1.152 -6.100 1.00 0.00 O ATOM 946 CB LYS B 15 9.847 -1.666 -7.622 1.00 0.00 C ATOM 947 CG LYS B 15 10.492 -1.092 -8.873 1.00 0.00 C ATOM 948 CD LYS B 15 9.669 0.050 -9.451 1.00 0.00 C ATOM 949 CE LYS B 15 10.116 0.399 -10.861 1.00 0.00 C ATOM 950 NZ LYS B 15 11.319 1.276 -10.861 1.00 0.00 N ATOM 0 H LYS B 15 11.498 -0.886 -5.960 1.00 0.00 H new ATOM 0 HA LYS B 15 9.189 0.301 -7.072 1.00 0.00 H new ATOM 0 HB2 LYS B 15 10.518 -2.405 -7.184 1.00 0.00 H new ATOM 0 HB3 LYS B 15 8.934 -2.191 -7.902 1.00 0.00 H new ATOM 0 HG2 LYS B 15 11.495 -0.736 -8.636 1.00 0.00 H new ATOM 0 HG3 LYS B 15 10.601 -1.878 -9.621 1.00 0.00 H new ATOM 0 HD2 LYS B 15 8.615 -0.228 -9.460 1.00 0.00 H new ATOM 0 HD3 LYS B 15 9.762 0.927 -8.811 1.00 0.00 H new ATOM 0 HE2 LYS B 15 10.335 -0.517 -11.410 1.00 0.00 H new ATOM 0 HE3 LYS B 15 9.302 0.899 -11.387 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 11.592 1.491 -11.841 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 11.103 2.161 -10.360 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 12.103 0.789 -10.382 1.00 0.00 H new ATOM 964 N GLU B 16 8.705 -1.469 -4.436 1.00 0.00 N ATOM 965 CA GLU B 16 7.709 -1.954 -3.492 1.00 0.00 C ATOM 966 C GLU B 16 7.014 -0.795 -2.789 1.00 0.00 C ATOM 967 O GLU B 16 5.828 -0.879 -2.469 1.00 0.00 O ATOM 968 CB GLU B 16 8.359 -2.878 -2.461 1.00 0.00 C ATOM 969 CG GLU B 16 7.954 -4.336 -2.610 1.00 0.00 C ATOM 970 CD GLU B 16 6.455 -4.514 -2.747 1.00 0.00 C ATOM 971 OE1 GLU B 16 5.709 -3.869 -1.979 1.00 0.00 O ATOM 972 OE2 GLU B 16 6.026 -5.298 -3.619 1.00 0.00 O ATOM 0 H GLU B 16 9.655 -1.437 -4.067 1.00 0.00 H new ATOM 0 HA GLU B 16 6.960 -2.516 -4.050 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.443 -2.800 -2.548 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.094 -2.536 -1.461 1.00 0.00 H new ATOM 0 HG2 GLU B 16 8.448 -4.759 -3.485 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.305 -4.897 -1.744 1.00 0.00 H new ATOM 979 N ILE B 17 7.747 0.291 -2.547 1.00 0.00 N ATOM 980 CA ILE B 17 7.170 1.452 -1.884 1.00 0.00 C ATOM 981 C ILE B 17 6.291 2.240 -2.856 1.00 0.00 C ATOM 982 O ILE B 17 5.240 2.762 -2.479 1.00 0.00 O ATOM 983 CB ILE B 17 8.270 2.362 -1.269 1.00 0.00 C ATOM 984 CG1 ILE B 17 8.867 3.323 -2.308 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.370 1.510 -0.661 1.00 0.00 C ATOM 986 CD1 ILE B 17 8.128 4.639 -2.408 1.00 0.00 C ATOM 0 H ILE B 17 8.731 0.388 -2.798 1.00 0.00 H new ATOM 0 HA ILE B 17 6.546 1.094 -1.065 1.00 0.00 H new ATOM 0 HB ILE B 17 7.801 2.965 -0.492 1.00 0.00 H new ATOM 0 HG12 ILE B 17 9.909 3.519 -2.054 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.863 2.838 -3.284 1.00 0.00 H new ATOM 0 HG21 ILE B 17 10.136 2.156 -0.233 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.950 0.877 0.121 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.815 0.884 -1.434 1.00 0.00 H new ATOM 0 HD11 ILE B 17 8.604 5.268 -3.160 1.00 0.00 H new ATOM 0 HD12 ILE B 17 7.092 4.454 -2.693 1.00 0.00 H new ATOM 0 HD13 ILE B 17 8.154 5.145 -1.443 1.00 0.00 H new ATOM 998 N GLU B 18 6.724 2.306 -4.112 1.00 0.00 N ATOM 999 CA GLU B 18 5.975 3.012 -5.142 1.00 0.00 C ATOM 1000 C GLU B 18 4.794 2.169 -5.607 1.00 0.00 C ATOM 1001 O GLU B 18 3.699 2.686 -5.833 1.00 0.00 O ATOM 1002 CB GLU B 18 6.883 3.345 -6.328 1.00 0.00 C ATOM 1003 CG GLU B 18 7.629 4.659 -6.174 1.00 0.00 C ATOM 1004 CD GLU B 18 8.439 5.018 -7.404 1.00 0.00 C ATOM 1005 OE1 GLU B 18 9.617 4.608 -7.478 1.00 0.00 O ATOM 1006 OE2 GLU B 18 7.897 5.707 -8.293 1.00 0.00 O ATOM 0 H GLU B 18 7.590 1.878 -4.439 1.00 0.00 H new ATOM 0 HA GLU B 18 5.598 3.943 -4.719 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.606 2.540 -6.458 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.281 3.383 -7.236 1.00 0.00 H new ATOM 0 HG2 GLU B 18 6.914 5.456 -5.969 1.00 0.00 H new ATOM 0 HG3 GLU B 18 8.293 4.597 -5.312 1.00 0.00 H new ATOM 1013 N ARG B 19 5.024 0.867 -5.738 1.00 0.00 N ATOM 1014 CA ARG B 19 3.977 -0.051 -6.165 1.00 0.00 C ATOM 1015 C ARG B 19 2.955 -0.241 -5.053 1.00 0.00 C ATOM 1016 O ARG B 19 1.784 -0.523 -5.310 1.00 0.00 O ATOM 1017 CB ARG B 19 4.578 -1.400 -6.563 1.00 0.00 C ATOM 1018 CG ARG B 19 3.546 -2.407 -7.046 1.00 0.00 C ATOM 1019 CD ARG B 19 3.019 -3.256 -5.900 1.00 0.00 C ATOM 1020 NE ARG B 19 2.774 -4.636 -6.310 1.00 0.00 N ATOM 1021 CZ ARG B 19 1.836 -4.989 -7.183 1.00 0.00 C ATOM 1022 NH1 ARG B 19 1.060 -4.067 -7.735 1.00 0.00 N ATOM 1023 NH2 ARG B 19 1.674 -6.265 -7.506 1.00 0.00 N ATOM 0 H ARG B 19 5.925 0.425 -5.555 1.00 0.00 H new ATOM 0 HA ARG B 19 3.476 0.377 -7.033 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.315 -1.242 -7.350 1.00 0.00 H new ATOM 0 HB3 ARG B 19 5.109 -1.818 -5.708 1.00 0.00 H new ATOM 0 HG2 ARG B 19 2.718 -1.882 -7.522 1.00 0.00 H new ATOM 0 HG3 ARG B 19 3.992 -3.052 -7.803 1.00 0.00 H new ATOM 0 HD2 ARG B 19 3.737 -3.243 -5.080 1.00 0.00 H new ATOM 0 HD3 ARG B 19 2.094 -2.821 -5.521 1.00 0.00 H new ATOM 0 HE ARG B 19 3.355 -5.370 -5.904 1.00 0.00 H new ATOM 0 HH11 ARG B 19 1.182 -3.084 -7.490 1.00 0.00 H new ATOM 0 HH12 ARG B 19 0.341 -4.340 -8.405 1.00 0.00 H new ATOM 0 HH21 ARG B 19 2.270 -6.977 -7.084 1.00 0.00 H new ATOM 0 HH22 ARG B 19 0.954 -6.534 -8.176 1.00 0.00 H new ATOM 1037 N LEU B 20 3.405 -0.071 -3.812 1.00 0.00 N ATOM 1038 CA LEU B 20 2.528 -0.211 -2.662 1.00 0.00 C ATOM 1039 C LEU B 20 1.556 0.959 -2.598 1.00 0.00 C ATOM 1040 O LEU B 20 0.366 0.778 -2.345 1.00 0.00 O ATOM 1041 CB LEU B 20 3.349 -0.286 -1.373 1.00 0.00 C ATOM 1042 CG LEU B 20 3.772 -1.695 -0.956 1.00 0.00 C ATOM 1043 CD1 LEU B 20 4.955 -1.637 -0.002 1.00 0.00 C ATOM 1044 CD2 LEU B 20 2.606 -2.434 -0.316 1.00 0.00 C ATOM 0 H LEU B 20 4.371 0.163 -3.582 1.00 0.00 H new ATOM 0 HA LEU B 20 1.960 -1.135 -2.767 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.244 0.325 -1.494 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.768 0.157 -0.564 1.00 0.00 H new ATOM 0 HG LEU B 20 4.077 -2.241 -1.849 1.00 0.00 H new ATOM 0 HD11 LEU B 20 5.242 -2.649 0.284 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.795 -1.147 -0.494 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.677 -1.074 0.889 1.00 0.00 H new ATOM 0 HD21 LEU B 20 2.925 -3.435 -0.025 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.271 -1.890 0.567 1.00 0.00 H new ATOM 0 HD23 LEU B 20 1.786 -2.508 -1.030 1.00 0.00 H new ATOM 1056 N GLN B 21 2.074 2.160 -2.840 1.00 0.00 N ATOM 1057 CA GLN B 21 1.252 3.364 -2.819 1.00 0.00 C ATOM 1058 C GLN B 21 0.148 3.279 -3.869 1.00 0.00 C ATOM 1059 O GLN B 21 -1.013 3.577 -3.590 1.00 0.00 O ATOM 1060 CB GLN B 21 2.116 4.602 -3.069 1.00 0.00 C ATOM 1061 CG GLN B 21 1.467 5.898 -2.611 1.00 0.00 C ATOM 1062 CD GLN B 21 1.594 7.007 -3.638 1.00 0.00 C ATOM 1063 OE1 GLN B 21 2.145 8.071 -3.355 1.00 0.00 O ATOM 1064 NE2 GLN B 21 1.083 6.762 -4.839 1.00 0.00 N ATOM 0 H GLN B 21 3.058 2.324 -3.053 1.00 0.00 H new ATOM 0 HA GLN B 21 0.792 3.446 -1.834 1.00 0.00 H new ATOM 0 HB2 GLN B 21 3.069 4.480 -2.554 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.336 4.672 -4.134 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.412 5.719 -2.404 1.00 0.00 H new ATOM 0 HG3 GLN B 21 1.926 6.219 -1.676 1.00 0.00 H new ATOM 0 HE21 GLN B 21 0.635 5.866 -5.029 1.00 0.00 H new ATOM 0 HE22 GLN B 21 1.139 7.470 -5.571 1.00 0.00 H new ATOM 1073 N LYS B 22 0.517 2.867 -5.078 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.446 2.741 -6.165 1.00 0.00 C ATOM 1075 C LYS B 22 -1.507 1.699 -5.828 1.00 0.00 C ATOM 1076 O LYS B 22 -2.666 1.828 -6.222 1.00 0.00 O ATOM 1077 CB LYS B 22 0.266 2.361 -7.464 1.00 0.00 C ATOM 1078 CG LYS B 22 0.466 3.531 -8.414 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.862 4.117 -8.862 1.00 0.00 C ATOM 1080 CE LYS B 22 -1.209 5.373 -8.079 1.00 0.00 C ATOM 1081 NZ LYS B 22 -1.862 6.401 -8.936 1.00 0.00 N ATOM 0 H LYS B 22 1.473 2.616 -5.329 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.937 3.705 -6.299 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.238 1.929 -7.223 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -0.310 1.587 -7.971 1.00 0.00 H new ATOM 0 HG2 LYS B 22 1.058 4.303 -7.923 1.00 0.00 H new ATOM 0 HG3 LYS B 22 1.032 3.201 -9.285 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -0.817 4.351 -9.926 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -1.651 3.376 -8.731 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -1.872 5.114 -7.254 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -0.302 5.789 -7.641 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -2.082 7.241 -8.364 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -1.220 6.667 -9.709 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -2.741 6.013 -9.334 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.102 0.665 -5.098 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.015 -0.401 -4.708 1.00 0.00 C ATOM 1097 C GLU B 23 -3.058 0.105 -3.715 1.00 0.00 C ATOM 1098 O GLU B 23 -4.222 -0.298 -3.763 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.239 -1.569 -4.097 1.00 0.00 C ATOM 1100 CG GLU B 23 -0.877 -2.651 -5.101 1.00 0.00 C ATOM 1101 CD GLU B 23 -0.161 -3.824 -4.461 1.00 0.00 C ATOM 1102 OE1 GLU B 23 0.713 -3.588 -3.600 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -0.476 -4.978 -4.819 1.00 0.00 O ATOM 0 H GLU B 23 -0.146 0.543 -4.765 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.531 -0.744 -5.604 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.325 -1.188 -3.641 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.834 -2.011 -3.298 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -1.784 -3.006 -5.589 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -0.243 -2.223 -5.878 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.639 0.992 -2.818 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.549 1.545 -1.821 1.00 0.00 C ATOM 1112 C ILE B 24 -4.638 2.377 -2.503 1.00 0.00 C ATOM 1113 O ILE B 24 -5.810 2.317 -2.131 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.801 2.385 -0.734 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.730 3.879 -1.090 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.397 1.842 -0.509 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.972 4.645 -0.689 1.00 0.00 C ATOM 0 H ILE B 24 -1.682 1.341 -2.761 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.016 0.707 -1.303 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.380 2.293 0.185 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.863 4.322 -0.600 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.577 3.983 -2.164 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.893 2.440 0.251 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.457 0.806 -0.175 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.834 1.891 -1.441 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.859 5.693 -0.967 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.839 4.225 -1.199 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -4.114 4.569 0.389 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.235 3.142 -3.514 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.166 3.978 -4.260 1.00 0.00 C ATOM 1131 C GLU B 25 -6.225 3.116 -4.937 1.00 0.00 C ATOM 1132 O GLU B 25 -7.406 3.460 -4.950 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.419 4.808 -5.305 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.965 6.217 -5.466 1.00 0.00 C ATOM 1135 CD GLU B 25 -3.947 7.281 -5.107 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -3.608 7.399 -3.910 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -3.487 7.995 -6.022 1.00 0.00 O ATOM 0 H GLU B 25 -3.268 3.199 -3.834 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.657 4.655 -3.561 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.366 4.865 -5.027 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.468 4.296 -6.266 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.288 6.362 -6.497 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -5.846 6.335 -4.836 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.792 1.986 -5.489 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.704 1.068 -6.158 1.00 0.00 C ATOM 1146 C ARG B 26 -7.790 0.610 -5.193 1.00 0.00 C ATOM 1147 O ARG B 26 -8.968 0.534 -5.551 1.00 0.00 O ATOM 1148 CB ARG B 26 -5.940 -0.142 -6.702 1.00 0.00 C ATOM 1149 CG ARG B 26 -6.542 -0.719 -7.972 1.00 0.00 C ATOM 1150 CD ARG B 26 -6.195 -2.191 -8.133 1.00 0.00 C ATOM 1151 NE ARG B 26 -6.810 -3.015 -7.097 1.00 0.00 N ATOM 1152 CZ ARG B 26 -6.758 -4.343 -7.085 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -6.121 -4.992 -8.051 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -7.342 -5.023 -6.107 1.00 0.00 N ATOM 0 H ARG B 26 -4.817 1.686 -5.486 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.171 1.590 -6.993 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -4.908 0.148 -6.898 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -5.913 -0.918 -5.937 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -7.625 -0.600 -7.950 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -6.178 -0.161 -8.835 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -6.524 -2.536 -9.113 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -5.113 -2.314 -8.099 1.00 0.00 H new ATOM 0 HE ARG B 26 -7.307 -2.546 -6.340 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -5.671 -4.472 -8.804 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -6.082 -6.011 -8.041 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -7.832 -4.527 -5.363 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -7.301 -6.042 -6.099 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.389 0.322 -3.958 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.331 -0.111 -2.939 1.00 0.00 C ATOM 1170 C HIS B 27 -9.281 1.027 -2.592 1.00 0.00 C ATOM 1171 O HIS B 27 -10.414 0.797 -2.173 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.588 -0.579 -1.688 1.00 0.00 C ATOM 1173 CG HIS B 27 -7.874 -2.002 -1.320 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -9.018 -2.391 -0.653 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -7.161 -3.132 -1.533 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -8.994 -3.699 -0.470 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -7.879 -4.172 -0.995 1.00 0.00 N ATOM 0 H HIS B 27 -6.421 0.381 -3.643 1.00 0.00 H new ATOM 0 HA HIS B 27 -8.909 -0.948 -3.330 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.516 -0.462 -1.847 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -7.859 0.066 -0.852 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -6.206 -3.203 -2.033 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -9.757 -4.282 0.025 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -7.596 -5.152 -1.000 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.808 2.258 -2.777 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.612 3.438 -2.493 1.00 0.00 C ATOM 1188 C LYS B 28 -10.704 3.609 -3.541 1.00 0.00 C ATOM 1189 O LYS B 28 -11.792 4.102 -3.244 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.727 4.686 -2.452 1.00 0.00 C ATOM 1191 CG LYS B 28 -9.091 5.653 -1.337 1.00 0.00 C ATOM 1192 CD LYS B 28 -9.365 7.047 -1.876 1.00 0.00 C ATOM 1193 CE LYS B 28 -8.155 7.953 -1.721 1.00 0.00 C ATOM 1194 NZ LYS B 28 -8.519 9.392 -1.828 1.00 0.00 N ATOM 0 H LYS B 28 -7.870 2.461 -3.123 1.00 0.00 H new ATOM 0 HA LYS B 28 -10.082 3.305 -1.519 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.688 4.380 -2.332 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.799 5.204 -3.409 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.971 5.286 -0.809 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.279 5.696 -0.611 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -9.640 6.983 -2.929 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -10.215 7.481 -1.350 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -7.685 7.769 -0.755 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -7.418 7.708 -2.486 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -7.665 9.975 -1.717 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -8.944 9.574 -2.760 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -9.203 9.633 -1.083 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.406 3.194 -4.768 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.364 3.296 -5.861 1.00 0.00 C ATOM 1210 C GLN B 29 -12.518 2.321 -5.659 1.00 0.00 C ATOM 1211 O GLN B 29 -13.678 2.660 -5.893 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.675 3.019 -7.199 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.297 3.765 -8.368 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.662 5.123 -8.597 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -9.571 5.402 -8.102 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -11.345 5.976 -9.351 1.00 0.00 N ATOM 0 H GLN B 29 -9.509 2.784 -5.029 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.763 4.310 -5.871 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.623 3.295 -7.121 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.710 1.949 -7.402 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -11.197 3.164 -9.272 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -12.364 3.893 -8.186 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -12.247 5.703 -9.742 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.968 6.905 -9.540 1.00 0.00 H new ATOM 1225 N SER B 30 -12.192 1.108 -5.221 1.00 0.00 N ATOM 1226 CA SER B 30 -13.206 0.085 -4.985 1.00 0.00 C ATOM 1227 C SER B 30 -14.100 0.463 -3.806 1.00 0.00 C ATOM 1228 O SER B 30 -15.321 0.324 -3.872 1.00 0.00 O ATOM 1229 CB SER B 30 -12.543 -1.268 -4.725 1.00 0.00 C ATOM 1230 OG SER B 30 -13.012 -2.249 -5.635 1.00 0.00 O ATOM 0 H SER B 30 -11.237 0.810 -5.023 1.00 0.00 H new ATOM 0 HA SER B 30 -13.827 0.012 -5.878 1.00 0.00 H new ATOM 0 HB2 SER B 30 -11.461 -1.170 -4.817 1.00 0.00 H new ATOM 0 HB3 SER B 30 -12.749 -1.587 -3.703 1.00 0.00 H new ATOM 0 HG SER B 30 -12.572 -3.105 -5.449 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.482 0.939 -2.731 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.218 1.338 -1.534 1.00 0.00 C ATOM 1238 C ILE B 31 -15.024 2.607 -1.782 1.00 0.00 C ATOM 1239 O ILE B 31 -16.033 2.855 -1.120 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.265 1.564 -0.341 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -14.037 1.991 0.907 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -12.225 2.618 -0.684 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.796 0.866 1.566 1.00 0.00 C ATOM 0 H ILE B 31 -12.471 1.059 -2.663 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.901 0.524 -1.293 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.764 0.619 -0.133 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -13.339 2.417 1.627 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.738 2.781 0.637 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.561 2.765 0.168 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.643 2.288 -1.545 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.724 3.558 -0.922 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -15.319 1.245 2.444 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.520 0.454 0.863 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -14.099 0.085 1.868 1.00 0.00 H new